MMsINC Database Search


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MMsINC code: MMs01019405

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C1Nc2c(-c3n(C)c(cc13)C(=O)N1CC(CC(C1)C)C)cccc2

InChI:

InChI=1/C20H23N3O2/c1-12-8-13(2)11-23(10-12)20(25)17-9-15-18(22(17)3)14-6-4-5-7-16(14)21-19(15)24/h4-7,9,12-13H,8,10-11H2,1-3H3,(H,21,24)/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.072 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.79253	SlogP: 3.7351	Reactive groups: 0

Topological Properties
Globularity: 0.0469541	Sterimol/B1: 2.2795	Sterimol/B2: 2.35556	Sterimol/B3: 4.22483
Sterimol/B4: 7.34615	Sterimol/L: 16.9287

Surface and Volume Properties
Accessible surface: 578.688	Positive charged surface: 385.271	Negative charged surface: 193.417	Volume: 328.5
Hydrophobic surface: 426.068	Hydrophilic surface: 152.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.